ChemFOnt: Showing chemical card for 6-{[2-({2-[(8a-carboxy-4,4,6a,6b,14b-pentamethyl-11-methylidene-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy]-6-carboxy-3,5-dihydroxyoxan-4-yl}oxy)-3,5-dihydroxyoxan-4-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000160691)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:49:26 UTC

Chemfont ID

CFc000160691

Molecule Identification

Common Name

Definition

6-{[2-({2-[(8a-carboxy-4,4,6a,6b,14b-pentamethyl-11-methylidene-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy]-6-carboxy-3,5-dihydroxyoxan-4-yl}oxy)-3,5-dihydroxyoxan-4-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. Based on a literature review very few articles have been published on 6-{[2-({2-[(8a-carboxy-4,4,6a,6b,14b-pentamethyl-11-methylidene-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy]-6-carboxy-3,5-dihydroxyoxan-4-yl}oxy)-3,5-dihydroxyoxan-4-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
6-{[2-({2-[(8a-carboxy-4,4,6a,6b,14b-pentamethyl-11-methylidene-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy]-6-carboxy-3,5-dihydroxyoxan-4-yl}oxy)-3,5-dihydroxyoxan-4-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylate	Generator

Chemical Formula

C₄₆H₆₈O₁₉

Average Molecular Weight

925.031

Monoisotopic Molecular Weight

924.43547997

IUPAC Name

Traditional Name

6-{[2-({2-[(8a-carboxy-4,4,6a,6b,14b-pentamethyl-11-methylidene-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]-6-carboxy-3,5-dihydroxyoxan-4-yl}oxy)-3,5-dihydroxyoxan-4-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC1(C)C(CCC2(C)C1CCC1(C)C2CC=C2C3CC(=C)CCC3(CCC12C)C(O)=O)OC1OC(C(O)C(OC2OCC(O)C(OC3OC(C(O)C(O)C3O)C(O)=O)C2O)C1O)C(O)=O

InChI Identifier

InChI=1S/C46H68O19/c1-19-9-14-46(41(58)59)16-15-44(5)20(21(46)17-19)7-8-24-43(4)12-11-25(42(2,3)23(43)10-13-45(24,44)6)61-40-31(53)33(29(51)35(65-40)37(56)57)63-38-30(52)32(22(47)18-60-38)62-39-28(50)26(48)27(49)34(64-39)36(54)55/h7,21-35,38-40,47-53H,1,8-18H2,2-6H3,(H,54,55)(H,56,57)(H,58,59)

InChI Key

XBPIQXRCFZOQPK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Oligosaccharides

Alternative Parents

Substituents

Oligosaccharide
O-glucuronide
1-o-glucuronide
Glucuronic acid or derivatives
O-glycosyl compound
Glycosyl compound
Tricarboxylic acid or derivatives
Beta-hydroxy acid
Pyran
Oxane
Hydroxy acid
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Carboxylic acid
Carboxylic acid derivative
Acetal
Organic oxide
Hydrocarbon derivative
Carbonyl group
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.064 g/L	ALOGPS
logP	2.16	ALOGPS
logP	1.91	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	2.98	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	308.89 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	219.94 m³·mol⁻¹	ChemAxon
Polarizability	96.44 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0180283

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 6-{[2-({2-[(8a-carboxy-4,4,6a,6b,14b-pentamethyl-11-methylidene-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy]-6-carboxy-3,5-dihydroxyoxan-4-yl}oxy)-3,5-dihydroxyoxan-4-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000160691)

MOL for CFc000160691 (6-{[2-({2-[(8a-carboxy-4,4,6a,6b,14b-pentamethyl-11-methylidene-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy]-6-carboxy-3,5-dihydroxyoxan-4-yl}oxy)-3,5-dihydroxyoxan-4-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D MOL for CFc000160691 (6-{[2-({2-[(8a-carboxy-4,4,6a,6b,14b-pentamethyl-11-methylidene-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy]-6-carboxy-3,5-dihydroxyoxan-4-yl}oxy)-3,5-dihydroxyoxan-4-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D SDF for CFc000160691 (6-{[2-({2-[(8a-carboxy-4,4,6a,6b,14b-pentamethyl-11-methylidene-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy]-6-carboxy-3,5-dihydroxyoxan-4-yl}oxy)-3,5-dihydroxyoxan-4-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D-SDF for CFc000160691 (6-{[2-({2-[(8a-carboxy-4,4,6a,6b,14b-pentamethyl-11-methylidene-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy]-6-carboxy-3,5-dihydroxyoxan-4-yl}oxy)-3,5-dihydroxyoxan-4-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

PDB for CFc000160691 (6-{[2-({2-[(8a-carboxy-4,4,6a,6b,14b-pentamethyl-11-methylidene-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy]-6-carboxy-3,5-dihydroxyoxan-4-yl}oxy)-3,5-dihydroxyoxan-4-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D PDB for CFc000160691 (6-{[2-({2-[(8a-carboxy-4,4,6a,6b,14b-pentamethyl-11-methylidene-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy]-6-carboxy-3,5-dihydroxyoxan-4-yl}oxy)-3,5-dihydroxyoxan-4-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

SMILES for CFc000160691 (6-{[2-({2-[(8a-carboxy-4,4,6a,6b,14b-pentamethyl-11-methylidene-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy]-6-carboxy-3,5-dihydroxyoxan-4-yl}oxy)-3,5-dihydroxyoxan-4-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

INCHI for CFc000160691 (6-{[2-({2-[(8a-carboxy-4,4,6a,6b,14b-pentamethyl-11-methylidene-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy]-6-carboxy-3,5-dihydroxyoxan-4-yl}oxy)-3,5-dihydroxyoxan-4-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

Structure for CFc000160691 (6-{[2-({2-[(8a-carboxy-4,4,6a,6b,14b-pentamethyl-11-methylidene-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy]-6-carboxy-3,5-dihydroxyoxan-4-yl}oxy)-3,5-dihydroxyoxan-4-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D Structure for CFc000160691 (6-{[2-({2-[(8a-carboxy-4,4,6a,6b,14b-pentamethyl-11-methylidene-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy]-6-carboxy-3,5-dihydroxyoxan-4-yl}oxy)-3,5-dihydroxyoxan-4-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)